N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1,2,5-tetramethyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 363883
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cc(n(c1C)C)C)C
• InChI: InChI=1S/C24H35N3O2/c1-18-15-22(19(2)26(18)4)24(28)25(3)16-20-9-8-13-27(17-20)14-12-21-10-6-7-11-23(21)29-5/h6-7,10-11,15,20H,8-9,12-14,16-17H2,1-5H3
• InChIKey: TWPWWRXMLZEXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1,2,5-tetramethyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1,2,5-tetramethylpyrrole-3-carboxamide
• Synonyms: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1,2,5-tetramethyl-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19412927
• LogD (pH = 7.4): 1.8188084
• Log P: 3.3583477
• Molar Refractivity: 120.8858 cm^3
• Polarizability: 45.57161 Å^3
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -4.69
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 7